Bozkaya, U.; Ermiş, B.; Alagöz, Y.; Ünal, A.; Uyar, A. K. 2022. "MacroQC 1.0: An Electronic Structure Theory
Software for Large-Scale Applications". J. Chem. Phys. 156, 044801. DOI: 10.1063/5.0077823
Orbital-Optimized Post-Hartree-Fock Methods
Orbital-Optimized Second-Order Perturbation Theory (OMP2)
Bozkaya, U. 2014. "Analytic Energy Gradients and Spin Multiplicities for Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting Approximation: An Efficient Implementation". J. Chem.Theory Comput. 10, 4389-4399. DOI: 10.1021/ct500634s
Bozkaya, U. 2014. "Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation". J. Chem.Theory Comput. 10, 2371-2378. DOI: 10.1021/ct500231c
Bozkaya, U.; Sherrill, C. D. 2013. "Analytic Energy Gradients for the Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory". J. Chem. Phys. 138, 184103. DOI: 10.1063/1.4803662
Orbital-Optimized Third-Order Perturbation Theory (OMP3) and Orbital-Optimized MP2.5 (OMP2.5)
Bozkaya, U. 2018. "Analytic Energy Gradients for Orbital-Optimized MP3 and MP2.5 with the Density-Fitting Approximation: An Efficient Implementation". J. Comput.Chem. 39, 351-360. DOI: 10.1002/jcc.25122
Bozkaya, U. 2016. "Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations". J. Chem. Theory Comput. 12, 1179-1188. DOI: 10.1021/acs.jctc.5b01128
Soydaş, E.; Bozkaya, U. 2015. "Assessment of Orbital-Optimized MP2.5 for Thermochemistry and Kinetics: Dramatic Failures of Standard Perturbation Theory Approaches for Aromatic Bond Dissociation Energies and Barrier Heights of Radical Reactions". J. Chem. Theory Comput. 11, 1564-1573. DOI: 10.1021/ct501184w
Bozkaya, U.; Sherrill, C. D. 2014. "Orbital-optimized MP2.5 and Its Analytic Gradients: Approaching CCSD(T) Quality for Noncovalent Interactions". J. Chem.Phys. 141, 204105. DOI: 10.1063/1.4902226
Bozkaya, U. 2013. "Analytic Energy Gradients for the Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory". J. Chem. Phys. 139, 104116. DOI: 10.1063/1.4820877
Soydaş, E.; Bozkaya, U. 2013. "Assessment of Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants for Thermochemistry and Kinetics". J. Chem. Theory Comput. 9, 1452-1460. DOI: 10.1021/ct301078q
Bozkaya, U. 2011. "Orbital-Optimized Third-Order Møller-Plesset Perturbation Theory and Its Spin-Component and Spin-Opposite Scaled Variants: Application to Symmetry Breaking Problems". J. Chem. Phys. 135, 224103. DOI: 10.1063/1.3665134
Bozkaya, U. 2016. "Orbital-Optimized Linearized Coupled-Cluster Doubles with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation". Phys. Chem. Chem. Phys. 18, 11362-11373. DOI: 10.1039/C6CP00164E
Soydaş, E.; Bozkaya, U. 2014. "Assessment of the Orbital-Optimized Coupled-Electron Pair Theory for Thermochemistry and Kinetics: Improving upon CCSD and CEPA(1)". J. Comput. Chem. 35 , 1073-1081. DOI: 10.1002/jcc.23592
Bozkaya, U.; Sherrill, C. D. 2013. "Orbital-Optimized Coupled-Electron Pair Theory and its Analytic Gradients: Accurate Equilibrium Geometries, Harmonic Vibrational Frequencies, and Hydrogen Transfer Reactions". J. Chem. Phys. 139, 054104. DOI: 10.1063/1.4816628
Bozkaya, U.; Ünal, A.; Alagöz, Y. 2020. "Energy and Analytic Gradients for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation: An Efficient Implementation", J. Chem. Phys. 153, 244115. DOI: 10.1063/5.0035811
Bozkaya, U.; Turney, J. M.; Yamaguchi, Y.; Schaefer, H. F.; Sherrill, C. D. 2011. "Quadratically Convergent Algorithm for Orbital Optimization in the Orbital-Optimized Coupled-Cluster Doubles Method and in Orbital-Optimized Second-Order Møller-Plesset Perturbation Theory". J. Chem. Phys. 135, 104103. DOI: 10.1063/1.3631129
Orbital-Optimized Coupled-Cluster Doubles Method with Perturbative Triples [OCCD(T) and OCCD(T)Λ]
Alagöz, Y.; Ünal, A.; Bozkaya, U. 2021. "Efficient Implementations of the Symmetric and Asymmetric Triple Excitation Corrections for the Orbital-Optimized Coupled-Cluster Doubles Method with the Density-Fitting Approximation", J. Chem.Phys. (submitted).
Perturbation Theory (PT)
Bozkaya, U. 2018. "Analytic energy gradients for orbital-optimized MP3 and MP2.5 with the density-fitting approximation: An efficient implementation". J. Comput.Chem. 39, 351-360. DOI: 10.1002/jcc.25122
Bozkaya, U. 2016. "Orbital-Optimized MP3 and MP2.5 with Density-Fitting and Cholesky Decomposition Approximations". J. Chem. Theory Comput. 12, 1179-1188. DOI: 10.1021/acs.jctc.5b01128
Bozkaya, U. 2014. "Derivation of General Analytic Gradient Expressions for Density-Fitted Post-Hartree-Fock Methods: An Efficient Implementation for the Density-Fitted Second-Order Møller-Plesset Perturbation Theory". J. Chem. Phys. 141, 124108. DOI: 10.1063/1.4903269
Bozkaya, U.; Sherrill, C. D. 2014. "Orbital-optimized MP2.5 and Its Analytic Gradients: Approaching CCSD(T) Quality for Noncovalent Interactions". J. Chem.Phys. 141, 204105. DOI: 10.1063/1.4902226
Coupled-Cluster (CC)
Bozkaya, U.; Sherrill, C. D. 2017. "Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation". J. Chem. Phys. 147, 044104. DOI: 10.1063/1.4994918
Bozkaya, U. 2016. "A Noniterative Asymmetric Triple Excitation Correction for The Density-Fitted Coupled-Cluster Singles and Doubles Method: Preliminary Applications". J. Chem. Phys. 144, 144108. DOI: 10.1063/1.4945706
Bozkaya, U.; Sherrill, C. D. 2016. "Analytic Energy Gradients for the Coupled-Cluster Singles and Doubles Method with the Density-Fitting Approximation". J. Chem. Phys. 144, 174103. DOI: 10.1063/1.4948318
Bozkaya, U. 2014. "Derivation of General Analytic Gradient Expressions for Density-Fitted Post-Hartree-Fock Methods: An Efficient Implementation for the Density-Fitted Second-Order Møller-Plesset Perturbation Theory". J. Chem. Phys. 141, 124108. DOI: 10.1063/1.4903269
Soydaş, E.; Bozkaya, U. 2014. "Assessment of the Orbital-Optimized Coupled-Electron Pair Theory for Thermochemistry and Kinetics: Improving upon CCSD and CEPA(1)". J. Comput. Chem. 35, 1073-1081. DOI: 10.1002/jcc.23592
Bozkaya, U.; Sherrill, C. D. 2013. "Orbital-Optimized Coupled-Electron Pair Theory and its Analytic Gradients: Accurate Equilibrium Geometries, Harmonic Vibrational Frequencies, and Hydrogen Transfer Reactions". J. Chem. Phys. 139, 054104. DOI: 10.1063/1.4816628
Bozkaya, U.; Schaefer, H. F. 2012 "Symmetric and Asymmetric Triple-Excitation Corrections for Orbital-Optimized Coupled-Cluster Doubles Method: Improving Upon CCSD(T) and CCSD(T)Λ. Application to Potential Energy Surfaces". J. Chem. Phys. 136, 204114. DOI: 10.1063/1.4720382
Second-Order Quasidegenerate Perturbation Theory (QDPT2)
Servan, S. A.; Ünal, A.; Hamarat, B.; Bozkaya, U. 2020. "Assessment of the Density-Fitted Second-Order Quasidegenerate Perturbation Theory for Transition Energies: Accurate Computations of Singlet-Triplet Gaps for Charge-Transfer Compounds", J. Phys. Chem. A 124, 6889-6898. DOI: 10.1021/acs.jpca.0c04555
Bozkaya, U. 2019. "An Efficient Implementation of the Second-Order Quasidegenerate Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: Is It Possible to Use HartreeFock Orbitals for a Multiconfigurational Perturbation Theory?". J. Chem. Theory Comput. 15, 4415-4429.
DOI: 10.1021/acs.jctc.9b00378
Extended Koopmans’ Theorem
Bozkaya, U.; Ünal, A. 2018. "State-of-the-Art Computations of Vertical Ionization Potentials with the Extended Koopmans’ Theorem Integrated with the CCSD(T) Method". J. Phys. Chem. A 122, 4375-4380. DOI: 10.1021/acs.jpca.8b01851
Bozkaya, U. 2014. "Accurate Electron Affinities from the Extended Koopmans’ Theorem Based on Orbital-Optimized Methods". J. Chem. Theory Comput. 10, 2041-2048. DOI: 10.1021/ct500186j
Bozkaya, U. 2013. "The Extended Koopmans’ Theorem for Orbital-Optimized Methods: Accurate Computation of Ionization Potentials". J. Chem. Phys. 139, 154105.
DOI: 10.1063/1.4825041
Molint Framework
Bozkaya, U. 2021. "Molint 1.0: A Framework for the Computation of Molecular Integrals and Their Derivatives for Density-fitted Methods", Int. J. Quantum Chem. 121, e26623. DOI: 10.1002/qua.26623
Dipole Moments and One-Electron Properties
Bozkaya, U.; Soydaş, E.; Filiz, B. 2020. "State-of-the-Art Computations of Dipole Moments Using Analytic Gradients of High-Level Density-Fitted Coupled-Cluster Methods with Focal-Point Approximations". J. Comput. Chem. 41, 769-779. DOI: 10.1002/jcc.26126
Anharmonic Force Field and IR Spectra
Ermiş, B.; Ünal, A.; Soydaş, E.; Bozkaya, U. 2021. "Anharmonic Force Field from Coupled-Cluster Methods and Accurate Computation of Infrared Spectra", Adv.Quantum Chem. (in press).
Linear-Scaling Systematic Molecular Fragmentation
Bozkaya, U; Ermiş, B. 2020. Linear-Scaling Systematic Molecular Fragmentation Approach for High-Level Coupled-Cluster Methods: Coupled-Cluster Meets Macromolecules. https://doi.org/10.26434/chemrxiv.12702425.v2
